N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 586733
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H21N7O/c1-10-7-13(22-15(18-10)11(2)12(3)20-22)16-8-14-19-17-9-21(14)5-6-23-4/h7,9,16H,5-6,8H2,1-4H3
• InChIKey: WPVNFSAPRLHRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.11381761
• LogD (pH = 7.4): -0.113383606
• Log P: -0.11337807
• Molar Refractivity: 100.4957 cm^3
• Polarizability: 32.35273 Å^3
• Polar Surface Area: 82.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.29
• Polar Surface Area: 82.16 Å^2